pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.03999996185303	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01000022888184	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.40000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.99000000953674	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.19999980926514	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.90000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.03000020980835	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.79999995231628	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.07999992370606	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.98000001907349	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01999998092651	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.505	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
12.6000003814697	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.2799997329712	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.5	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.28	AttenGpKa training set	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1